CID 373333

Nsc649549

Structural Information

Molecular Formula
C31H23N7O6S2
SMILES
CC1=C(SC(=N1)C2=CN=CC=C2)C(=O)CC(=O)C(=O)NC3=NC(=CC=C3)NC(=O)C(=O)CC(=O)C4=C(N=C(S4)C5=CN=CC=C5)C
InChI
InChI=1S/C31H23N7O6S2/c1-16-26(45-30(34-16)18-6-4-10-32-14-18)20(39)12-22(41)28(43)37-24-8-3-9-25(36-24)38-29(44)23(42)13-21(40)27-17(2)35-31(46-27)19-7-5-11-33-15-19/h3-11,14-15H,12-13H2,1-2H3,(H2,36,37,38,43,44)
InChIKey
BTMIPVUBVAHELL-UHFFFAOYSA-N
Compound name
4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-[6-[[4-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)-2,4-dioxobutanoyl]amino]pyridin-2-yl]-2,4-dioxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.1151 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.12238 241.5
[M+Na]+ 676.10432 245.5
[M-H]- 652.10782 252.9
[M+NH4]+ 671.14892 238.0
[M+K]+ 692.07826 240.2
[M+H-H2O]+ 636.11236 232.7
[M+HCOO]- 698.11330 249.3
[M+CH3COO]- 712.12895 266.4
[M+Na-2H]- 674.08977 237.7
[M]+ 653.11455 248.6
[M]- 653.11565 248.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.